GENERAL INFO

Title: /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag_1IPA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254936
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C3H8OAg
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Ag1 O12 2.192854
C2 C6 1.511549
C2 H5 1.091587
C2 H4 1.090768
C2 H3 1.089654
C6 C8 1.509923
C6 O12 1.464399
C6 H7 1.091740
C8 H10 1.099790
C8 H9 1.091372
C8 H11 1.089080
O12 H13 0.959424

Total SCF energy

Value Units
Total Energy -339.12918487 Eh
Nuclear Repulsion 247.45207687 Eh
Electronic Energy -586.58126174 Eh
One Electron Energy -1006.04365756 Eh
Two Electron Energy 419.46239582 Eh
Potential Energy -588.85458804 Eh
Kinetic Energy 249.72540317 Eh
Virial Ratio 2.35800836
DLPNO-CCSD(T) CCSD Energy -340.5448999 Eh
DLPNO-CCSD(T) CCSD(T) Energy -340.58638958
T1 diagnostic 0.008867388

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 59.75005 -59.79862 -0.04858
y -31.16821 31.00059 -0.16761
z -51.70452 51.79301 0.08850
μ [Debye] 0.49735

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -339.12918487 Eh
Nuclear Repulsion 247.45207687 Eh
DLPNO-CCSD(T) CCSD Energy -340.5448999 Eh
DLPNO-CCSD(T) CCSD(T) Energy -340.58638958

Report data Creative Commons License
This HTML file Creative Commons License